3Q0J

crystal structure of the mycobacterium tuberculosis crotonase in complex with the inhibitor acetoacetylcoa

• Total interactions analyzed: 15
• Total true interactions: 10
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 172
  • Norm. En. per Res.: -5.234
• Hub Node: A(4)

All Interactions

Chains	Hydro. Bond Ener. (kJ/mol)	Elec. Ener. (kJ/mol)	VDW. Ener. (kJ/mol)	Tot. Stab. Ener. (kJ/mol)	#int. res.	# Short cont.	#Hydr. int.	#VDW pairs	#salt bridges	#Pot. fav. elec. int	#Pot. unfav. elec. int
A-B	-137.1812	-124.5458	-638.515	-900.242	172	17	33	25102	8	45	42
A-C	-127.0912	-123.943	-654.7	-905.7342	177	17	34	26026	11	46	45
A-D	-19.1093	-30.4689	-55.7405	-105.3188	44	4	0	2433	4	14	8
A-E	-3.5888	-12.2154	-51.0585	-66.8628	35	3	2	2813	2	11	8
B-C	-106.8813	-100.9531	-647.919	-855.7534	175	13	34	25899	7	45	43
B-D	-6.6951	-5.2368	-51.1621	-63.0939	36	2	2	2743	0	10	8
B-E	0.0	0.0	-18.1301	-18.1301	20	0	0	666	0	2	4
D-E	-112.9806	-120.7017	-626.336	-860.0183	168	16	34	24918	9	45	41
D-F	-97.6783	-104.0485	-634.909	-836.6358	178	16	34	25462	11	43	42
E-F	-118.9912	-103.552	-637.392	-859.9352	172	17	34	25387	7	45	41

Interface residues

• A-B: ALA113B, ALA149A, ALA149B, ALA153A, ALA155A, ALA168B, ALA170B, ALA191B, ALA193B, ALA201B, ALA203B, ALA204B, ALA207B, ALA210B, ALA214A, ALA214B, ALA233B, ALA235B, ALA244B, ALA245B, ALA51B, ALA65A, ALA71A, ALA76A, ALA78A, ALA81A, ALA85A, ALA91A, ALA91B, ALA99B, ARG145A, ARG145B, ARG148A, ARG148B, ARG163A, ARG172A, ARG172B, ARG178B, ARG205B, ARG213A, ARG213B, ARG227B, ARG228B, ARG94B, ASN212A, ASN212B, ASP117B, ASP157A, ASP238B, ASP66A, ASP72A, ASP77A, ASP82A, CYS116B, GLN129A, GLN144A, GLN198B, GLN239B, GLU111A, GLU111B, GLU131A, GLU169A, GLU171B, GLU209B, GLU216A, GLU216B, GLU221B, GLU226B, GLU237B, GLU241B, GLU69A, GLY135A, GLY139A, GLY141A, GLY142A, GLY151A, GLY162A, GLY174A, GLY174B, GLY222B, GLY242B, GLY50B, GLY88A, HIS231B, ILE120B, ILE132A, ILE150A, ILE150B, ILE159A, ILE196B, ILE247B, ILE67A, ILE98B, LEU112B, LEU119B, LEU134A, LEU137A, LEU146A, LEU158A, LEU160A, LEU175B, LEU219A, LEU219B, LEU223B, LEU224B, LEU229B, LEU73A, LYS133A, LYS152A, LYS152B, LYS154A, LYS208B, LYS68A, MET114A, MET114B, MET115A, MET115B, MET140A, MET156A, MET165A, MET199B, MET206B, MET243B, MET33A, MET70A, PHE215A, PHE215B, PHE230B, PHE234B, PHE246B, PHE254B, PHE75A, PHE79A, PHE83A, PHE84A, PRO130A, PRO138A, PRO252B, PRO96B, SER143A, SER173A, SER173B, SER177B, SER197B, SER200B, SER202B, SER217A, SER217B, SER218A, SER218B, SER220B, SER232B, SER240B, THR147A, THR161A, THR164A, THR192B, THR194B, THR195B, THR236B, THR74A, THR80A, THR86A, THR95B, THR97B, TRP87A, TYR225B, VAL118B, VAL136A, VAL176B, VAL179B, VAL211B
• A-C: ALA113A, ALA149A, ALA149C, ALA153C, ALA155C, ALA168A, ALA170A, ALA191A, ALA193A, ALA201A, ALA203A, ALA204A, ALA207A, ALA210A, ALA214A, ALA214C, ALA233A, ALA235A, ALA244A, ALA245A, ALA24C, ALA27C, ALA51A, ALA63C, ALA65C, ALA71C, ALA76C, ALA78C, ALA81C, ALA85C, ALA91A, ALA91C, ARG145A, ARG145C, ARG148A, ARG148C, ARG163C, ARG172A, ARG172C, ARG178A, ARG205A, ARG213A, ARG213C, ARG227A, ARG228A, ARG94A, ASN212A, ASN212C, ASP117A, ASP157C, ASP238A, ASP66C, ASP72C, ASP77C, ASP82C, CYS116A, GLN129C, GLN144C, GLN198A, GLN239A, GLU111A, GLU111C, GLU131C, GLU169C, GLU171A, GLU209A, GLU216A, GLU216C, GLU221A, GLU226A, GLU237A, GLU241A, GLU248A, GLU69C, GLY135C, GLY139C, GLY141C, GLY142C, GLY151C, GLY162C, GLY174A, GLY174C, GLY222A, GLY242A, GLY50A, GLY88C, HIS231A, ILE120A, ILE132C, ILE150A, ILE150C, ILE159C, ILE196A, ILE247A, ILE67C, ILE98A, LEU112A, LEU119A, LEU134C, LEU137C, LEU146C, LEU158C, LEU160C, LEU175A, LEU219A, LEU219C, LEU223A, LEU223C, LEU224A, LEU229A, LEU25C, LEU73C, LYS133C, LYS152A, LYS152C, LYS154C, LYS208A, LYS249A, LYS68C, MET114A, MET114C, MET115A, MET115C, MET140C, MET156C, MET165C, MET199A, MET206A, MET243A, MET70C, PHE215A, PHE215C, PHE230A, PHE234A, PHE246A, PHE254A, PHE75C, PHE79C, PHE83C, PHE84C, PRO130C, PRO138C, PRO252A, PRO96A, SER143C, SER173A, SER173C, SER177A, SER197A, SER200A, SER202A, SER217A, SER217C, SER218A, SER218C, SER220A, SER232A, SER240A, THR147C, THR161C, THR164C, THR192A, THR194A, THR195A, THR236A, THR74C, THR80C, THR86C, THR95A, THR97A, TRP87C, TYR225A, VAL118A, VAL136C, VAL176A, VAL179A, VAL211A
• A-D: ALA24A, ALA24D, ALA27D, ALA65D, ALA71A, ALA71D, ARG21A, ARG21D, ASN26A, ASN26D, ASN29A, ASN29D, ASP66A, ASP66D, ASP72A, ASP72D, GLN23A, GLN23D, GLN31A, GLN31D, GLU69A, GLU69D, ILE67A, ILE67D, LEU25A, LEU25D, LEU28D, LEU73A, LEU73D, LYS59A, LYS59D, LYS68A, LYS68D, MET70A, MET70D, PRO22A, PRO22D, SER30A, SER30D, THR5A, THR5D, TYR104A, TYR104D, VAL32D
• A-E: ALA105A, ALA244E, ALA245E, ALA251E, ALA27A, ALA60A, ALA63A, ALA65A, ARG163A, ARG250E, ASP66A, GLN129A, GLU131A, GLU248E, GLY107A, GLY108A, GLY128A, GLY162A, GLY64A, ILE247E, ILE67A, LEU106A, LEU134A, LEU25A, LYS126A, LYS133A, LYS249E, LYS59A, MET243E, PHE246E, PRO130A, SER240E, THR161A, THR164A, TYR104A
• B-C: ALA113C, ALA149B, ALA149C, ALA153B, ALA155B, ALA168C, ALA170C, ALA191C, ALA193C, ALA201C, ALA203C, ALA204C, ALA207C, ALA210C, ALA214B, ALA214C, ALA233C, ALA235C, ALA244C, ALA245C, ALA27B, ALA51C, ALA63B, ALA65B, ALA71B, ALA76B, ALA78B, ALA81B, ALA85B, ALA91B, ALA91C, ARG145B, ARG145C, ARG148B, ARG148C, ARG163B, ARG172B, ARG172C, ARG178C, ARG205C, ARG213B, ARG213C, ARG227C, ARG228C, ARG94C, ASN212B, ASN212C, ASP117C, ASP157B, ASP238C, ASP66B, ASP72B, ASP77B, ASP82B, CYS116C, GLN129B, GLN144B, GLN198C, GLN239C, GLU111B, GLU111C, GLU131B, GLU169B, GLU171C, GLU209C, GLU216B, GLU216C, GLU221C, GLU226C, GLU237C, GLU241C, GLU248C, GLU69B, GLY135B, GLY139B, GLY141B, GLY142B, GLY151B, GLY162B, GLY174B, GLY174C, GLY222C, GLY242C, GLY50C, GLY64B, GLY88B, HIS231C, ILE120C, ILE132B, ILE150B, ILE150C, ILE159B, ILE196C, ILE247C, ILE67B, ILE98C, LEU112C, LEU119C, LEU134B, LEU137B, LEU146B, LEU158B, LEU160B, LEU175C, LEU219B, LEU219C, LEU223C, LEU224C, LEU229C, LEU73B, LYS133B, LYS152B, LYS152C, LYS154B, LYS208C, LYS249C, LYS68B, MET114B, MET114C, MET115B, MET115C, MET140B, MET156B, MET165B, MET199C, MET206C, MET243C, MET70B, PHE215B, PHE215C, PHE230C, PHE234C, PHE246C, PHE254C, PHE75B, PHE79B, PHE83B, PHE84B, PRO130B, PRO138B, PRO252C, PRO96C, SER143B, SER173B, SER173C, SER177C, SER197C, SER200C, SER202C, SER217B, SER217C, SER218B, SER218C, SER220C, SER232C, SER240C, THR147B, THR161B, THR164B, THR192C, THR194C, THR195C, THR236C, THR74B, THR80B, THR86B, THR95C, THR97C, TRP87B, TYR225C, VAL118C, VAL136B, VAL176C, VAL179C, VAL211C
• B-D: ALA105D, ALA244B, ALA245B, ALA24D, ALA251B, ALA27D, ALA60D, ALA63D, ALA65D, ARG163D, ARG250B, ASP66D, GLN129D, GLU131D, GLU248B, GLY107D, GLY108D, GLY128D, GLY162D, GLY64D, ILE247B, ILE67D, LEU106D, LEU134D, LEU25D, LYS126D, LYS133D, LYS249B, LYS59D, MET243B, PHE246B, PRO130D, SER240B, THR161D, THR164D, TYR104D
• B-E: ALA245B, ALA245E, ALA251B, ALA251E, ARG250B, ARG250E, GLU248B, GLU248E, ILE247B, ILE247E, LYS249B, LYS249E, MET199B, MET199E, MET243B, MET243E, PHE246B, PHE246E, THR195B, THR195E
• D-E: ALA113E, ALA149D, ALA149E, ALA153D, ALA155D, ALA168E, ALA170E, ALA191E, ALA193E, ALA201E, ALA203E, ALA204E, ALA207E, ALA210E, ALA214D, ALA214E, ALA233E, ALA235E, ALA244E, ALA245E, ALA51E, ALA65D, ALA71D, ALA76D, ALA78D, ALA81D, ALA85D, ALA91D, ALA91E, ARG145D, ARG145E, ARG148D, ARG148E, ARG163D, ARG172D, ARG172E, ARG178E, ARG205E, ARG213D, ARG213E, ARG227E, ARG228E, ARG94E, ASN212D, ASN212E, ASP117E, ASP157D, ASP238E, ASP66D, ASP72D, ASP77D, ASP82D, CYS116E, GLN129D, GLN144D, GLN198E, GLN239E, GLU111D, GLU111E, GLU131D, GLU169D, GLU171E, GLU209E, GLU216D, GLU216E, GLU221E, GLU226E, GLU237E, GLU241E, GLU69D, GLY135D, GLY139D, GLY141D, GLY142D, GLY151D, GLY162D, GLY174E, GLY222E, GLY242E, GLY50E, GLY88D, HIS231E, ILE120E, ILE132D, ILE150D, ILE150E, ILE159D, ILE196E, ILE247E, ILE67D, ILE98E, LEU112E, LEU119E, LEU134D, LEU137D, LEU146D, LEU158D, LEU160D, LEU175E, LEU219D, LEU219E, LEU223E, LEU224E, LEU229E, LEU73D, LYS133D, LYS152D, LYS152E, LYS154D, LYS208E, LYS68D, MET114D, MET114E, MET115D, MET115E, MET140D, MET156D, MET165D, MET199E, MET206E, MET243E, MET70D, PHE215D, PHE215E, PHE230E, PHE234E, PHE246E, PHE254E, PHE75D, PHE79D, PHE83D, PHE84D, PRO130D, PRO138D, PRO252E, PRO96E, SER143D, SER173D, SER173E, SER177E, SER197E, SER200E, SER202E, SER217D, SER217E, SER218E, SER220E, SER232E, SER240E, THR147D, THR161D, THR164D, THR192E, THR194E, THR195E, THR236E, THR74D, THR80D, THR86D, THR95E, THR97E, TRP87D, TYR225E, VAL118E, VAL136D, VAL176E, VAL179E, VAL211E
• D-F: ALA113D, ALA149D, ALA149F, ALA153F, ALA155F, ALA168D, ALA170D, ALA191D, ALA193D, ALA201D, ALA203D, ALA204D, ALA207D, ALA210D, ALA214D, ALA214F, ALA233D, ALA235D, ALA244D, ALA245D, ALA24F, ALA251D, ALA27F, ALA51D, ALA63F, ALA65F, ALA71F, ALA76F, ALA78F, ALA81F, ALA85F, ALA91D, ALA91F, ARG145D, ARG145F, ARG148D, ARG148F, ARG163F, ARG172D, ARG172F, ARG178D, ARG205D, ARG213D, ARG213F, ARG227D, ARG228D, ARG94D, ASN212D, ASN212F, ASP117D, ASP157F, ASP238D, ASP66F, ASP72F, ASP77F, ASP82F, CYS116D, GLN129F, GLN144F, GLN198D, GLN239D, GLU111D, GLU111F, GLU131F, GLU169F, GLU171D, GLU209D, GLU216D, GLU216F, GLU221D, GLU226D, GLU237D, GLU241D, GLU248D, GLU69F, GLY135F, GLY139F, GLY141F, GLY142F, GLY151F, GLY162F, GLY174D, GLY174F, GLY222D, GLY242D, GLY50D, GLY88F, HIS231D, ILE120D, ILE132F, ILE150D, ILE150F, ILE159F, ILE196D, ILE247D, ILE67F, ILE98D, LEU112D, LEU119D, LEU134F, LEU137F, LEU146F, LEU158F, LEU160F, LEU175D, LEU219D, LEU219F, LEU223D, LEU223F, LEU224D, LEU229D, LEU25F, LEU73F, LYS133F, LYS152D, LYS152F, LYS154F, LYS208D, LYS249D, LYS68F, MET114D, MET114F, MET115D, MET115F, MET140F, MET156F, MET165F, MET199D, MET206D, MET243D, MET70F, PHE215D, PHE215F, PHE230D, PHE234D, PHE246D, PHE254D, PHE75F, PHE79F, PHE83F, PHE84F, PRO130F, PRO138F, PRO252D, PRO96D, SER143F, SER173D, SER173F, SER177D, SER197D, SER200D, SER202D, SER217D, SER217F, SER218D, SER218F, SER220D, SER232D, SER240D, THR147F, THR161F, THR164F, THR192D, THR194D, THR195D, THR236D, THR74F, THR80F, THR86F, THR95D, THR97D, TRP87F, TYR225D, VAL118D, VAL136F, VAL176D, VAL179D, VAL211D
• E-F: ALA113F, ALA149E, ALA149F, ALA153E, ALA155E, ALA170F, ALA191F, ALA193F, ALA201F, ALA203F, ALA204F, ALA207F, ALA210F, ALA214E, ALA214F, ALA233F, ALA235F, ALA244F, ALA245F, ALA51F, ALA63E, ALA65E, ALA71E, ALA76E, ALA78E, ALA81E, ALA85E, ALA91E, ALA91F, ARG145E, ARG145F, ARG148E, ARG148F, ARG163E, ARG172E, ARG172F, ARG178F, ARG205F, ARG213E, ARG213F, ARG227F, ARG228F, ARG94F, ASN212E, ASN212F, ASP117F, ASP157E, ASP238F, ASP66E, ASP72E, ASP77E, ASP82E, CYS116F, GLN129E, GLN144E, GLN198F, GLN239F, GLU111E, GLU111F, GLU131E, GLU169E, GLU171F, GLU209F, GLU216E, GLU216F, GLU221F, GLU226F, GLU237F, GLU241F, GLU248F, GLU69E, GLY135E, GLY139E, GLY141E, GLY142E, GLY151E, GLY162E, GLY174E, GLY174F, GLY222F, GLY242F, GLY50F, GLY64E, GLY88E, HIS231F, ILE120F, ILE132E, ILE150E, ILE150F, ILE159E, ILE196F, ILE247F, ILE67E, ILE98F, LEU112F, LEU119F, LEU134E, LEU137E, LEU146E, LEU158E, LEU160E, LEU175F, LEU219E, LEU219F, LEU223F, LEU224F, LEU229F, LEU73E, LYS133E, LYS152E, LYS152F, LYS154E, LYS208F, LYS68E, MET114E, MET114F, MET115E, MET115F, MET140E, MET156E, MET165E, MET199F, MET206F, MET243F, MET70E, PHE215E, PHE215F, PHE230F, PHE234F, PHE246F, PHE254F, PHE75E, PHE79E, PHE83E, PHE84E, PRO130E, PRO138E, PRO252F, PRO96F, SER143E, SER173E, SER173F, SER177F, SER197F, SER200F, SER202F, SER217E, SER217F, SER218E, SER218F, SER220F, SER232F, SER240F, THR147E, THR161E, THR164E, THR192F, THR194F, THR195F, THR236F, THR74E, THR80E, THR86E, THR95F, THR97F, TRP87E, TYR225F, VAL118F, VAL136E, VAL176F, VAL179F, VAL211F